1-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 832622
• Molecular Formular: C15H20ClN5O3S
• Molecular Mass: 385.869
• Monoisotopic Mass: 385.09753821
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)Nc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NCCNS(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H20ClN5O3S/c1-3-21-10-14(11(2)20-21)19-15(22)17-8-9-18-25(23,24)13-6-4-12(16)5-7-13/h4-7,10,18H,3,8-9H2,1-2H3,(H2,17,19,22)
• InChIKey: DGEUSPGKCACUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea
• IUPAC Traditional name: 1-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(1-ethyl-3-methylpyrazol-4-yl)urea
• Synonyms: 4-chloro-N-[2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)amino]carbonyl}amino)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.619186
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2523451
• LogD (pH = 7.4): 1.2502756
• Log P: 1.2525973
• Molar Refractivity: 108.6863 cm^3
• Polarizability: 37.221733 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.5
• LOG S: -4.15
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6